Search Results - "Matito, Eduard"

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints by Matito, Eduard, Solà, Miquel

“…Electronic delocalization is invoked in many textbooks as the driving force of several fundamental phenomena such as conjugation, hyperconjugation, and…”
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How do the Hückel and Baird Rules Fade away in Annulenes? by Casademont-Reig, Irene, Ramos-Cordoba, Eloy, Torrent-Sucarrat, Miquel, Matito, Eduard

“…Two of the most popular rules to characterize the aromaticity of molecules are those due to Hückel and Baird, which govern the aromaticity of singlet and…”
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On the performance of some aromaticity indices: A critical assessment using a test set by Feixas, Ferran, Matito, Eduard, Poater, Jordi, Solà, Miquel

“…Aromaticity is a central chemical concept widely used in modern chemistry for the interpretation of molecular structure, stability, reactivity, and magnetic…”
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How Aromatic Are Molecular Nanorings? The Case of a Six‐Porphyrin Nanoring by Casademont‐Reig, Irene, Guerrero‐Avilés, Raúl, Ramos‐Cordoba, Eloy, Torrent‐Sucarrat, Miquel, Matito, Eduard

“…Large conjugated rings with persistent currents are novel promising structures in molecular‐scale electronics. A six‐porphyrin nanoring structure that…”
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Nine questions on energy decomposition analysis by Andrés, Juan, Ayers, Paul W., Boto, Roberto A., Carbó‐Dorca, Ramon, Chermette, Henry, Cioslowski, Jerzy, Contreras‐García, Julia, Cooper, David L., Frenking, Gernot, Gatti, Carlo, Heidar‐Zadeh, Farnaz, Joubert, Laurent, Martín Pendás, Ángel, Matito, Eduard, Mayer, István, Misquitta, Alston J., Mo, Yirong, Pilmé, Julien, Popelier, Paul L. A., Rahm, Martin, Ramos‐Cordoba, Eloy, Salvador, Pedro, Schwarz, W. H. Eugen, Shahbazian, Shant, Silvi, Bernard, Solà, Miquel, Szalewicz, Krzysztof, Tognetti, Vincent, Weinhold, Frank, Zins, Émilie‐Laure

“…The paper collects the answers of the authors to the following questions: Is the lack of precision in the definition of many chemical concepts one of the…”
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Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes by Zaleśny, Robert, Medved’, Miroslav, Sitkiewicz, Sebastian P, Matito, Eduard, Luis, Josep M

“…This work reports on an extensive assessment of the performance of a wide palette of density functional approximations in predicting the (high-order) electric…”
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Metalloaromaticity by Feixas, Ferran, Matito, Eduard, Poater, Jordi, Solà, Miquel

“…In the last decade, the study of aromaticity has experienced enormous progress. The new discoveries, which include species such as the metallabenzenes,…”
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Aromaticity of Distorted Benzene Rings:  Exploring the Validity of Different Indicators of Aromaticity by Feixas, Ferran, Matito, Eduard, Poater, Jordi, Solà, Miquel

“…The effect of three in-plane (bond length alternation, bond length elongation, and clamping) and three out-of-plane deformations (boatlike, chairlike, and…”
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New Link between Conceptual Density Functional Theory and Electron Delocalization by Matito, Eduard, Putz, Mihai V

“…In this paper we give a new definition of the softness kernel based on the exchange–correlation density. This new kernel is shown to correspond to the change…”
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Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders by Matito, Eduard, Poater, Jordi, Solà, Miquel, Duran, Miquel, Salvador, Pedro

“…In this paper the behavior of three well-known electron-sharing indexes, namely, the AIM delocalization index and the Mayer and fuzzy atom bond orders are…”
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Benchmark Full Configuration Interaction Calculations on the Lowest-Energy 2P and 4P States of the Three-Electron Harmonium Atom by Cioslowski, Jerzy, Matito, Eduard

“…Full configuration interaction calculations carried out in conjunction with careful optimization of basis sets and judicious extrapolation schemes for 12…”
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A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity by Solà, Miquel, Feixas, Ferran, Jiménez-Halla, J. Oscar C., Matito, Eduard, Poater, Jordi

“…The lack of reference aromatic systems in the realm of inorganic aromatic compounds makes the evaluation of aromaticity in all-metal and semimetal clusters a…”
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OO Bond Formation Mediated by a Hexanuclear Iron Complex Supported on a Stannoxane Core by Kundu, Subrata, Matito, Eduard, Walleck, Stephan, Pfaff, Florian F., Heims, Florian, Rábay, Battist, Luis, Josep M., Company, Anna, Braun, Beatrice, Glaser, Thorsten, Ray, Kallol

“…The FeII complex of a hexanuclear non‐heme ligand performs an OO bond formation reaction using iodosobenzene as the oxygen source. On the basis of infrared,…”
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Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes by Matito, Eduard, Salvador, Pedro, Duran, Miquel, Solà, Miquel

“…In the past few years, there has been a growing interest for aromaticity measures based on electron density descriptors, the para-delocalization (PDI) and the…”
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Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecules by Lopez, Xabier, Ruipérez, Fernando, Piris, Mario, Matxain, Jon M, Matito, Eduard, Ugalde, Jesus M

“…Radical formation through hydrogen abstraction and C–C and O–O homolytic bond cleavage from selected molecules is investigated by use of natural orbital…”
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The Coulomb Hole of the Ne Atom by Rodríguez‐Mayorga, Mauricio, Ramos‐Cordoba, Eloy, Lopez, Xabier, Solà, Miquel, Ugalde, Jesus M., Matito, Eduard

“…We analyze the Coulomb hole of Ne from highly‐accurate CISD wave functions obtained from optimized even‐tempered basis sets. Using a two‐fold extrapolation…”
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Local Descriptors of Dynamic and Nondynamic Correlation by Ramos-Cordoba, Eloy, Matito, Eduard

“…Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum…”
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New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices by Feixas, Ferran, Solà, Miquel, Barroso, Juan M, Ugalde, Jesus M, Matito, Eduard

“…In this work we present the formulas for the calculation of exact three-center electron sharing indices (3c-ESI) and introduce two new approximate expressions…”
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Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert‐Space? by Grèbol‐Tomàs, Joan, Matito, Eduard, Salvador, Pedro

“…Aromaticity is a fundamental concept in chemistry that explains the stability and reactivity of many compounds by identifying atoms within a molecule that form…”
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All-Purpose Measure of Electron Correlation for Multireference Diagnostics by Xu, Xiang, Soriano-Agueda, Luis, López, Xabier, Ramos-Cordoba, Eloy, Matito, Eduard

“…We present an analytical relationship between two natural orbital occupancy-based indices, I N D ̅ and I ND max, and two established electron correlation…”
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